[(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate

C47H92N2O4 — CID 156818368

IUPAC[(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNC(=O)COC
InChIInChI=1S/C47H92N2O4/c1-5-8-11-14-17-26-33-43-53-47(51)38-30-23-19-25-32-41-49(42-34-39-48-46(50)44-52-4)40-31-24-18-22-29-37-45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h26,33,45H,5-25,27-32,34-44H2,1-4H3,(H,48,50)/b33-26-
InChIKeyPZEDZPRVYZDUCT-MKFPQRGTSA-N
MW749.26 g/mol
LogP13.31
Rot. Bonds43

About [(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate

[(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate (PubChem CID 156818368) has the molecular formula C47H92N2O4 and a molecular weight of 749.26 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate
PubChem CID156818368
Molecular FormulaC47H92N2O4
Molecular Weight749.26 g/mol
Exact Mass748.71
IUPAC Name[(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNC(=O)COC
InChIInChI=1S/C47H92N2O4/c1-5-8-11-14-17-26-33-43-53-47(51)38-30-23-19-25-32-41-49(42-34-39-48-46(50)44-52-4)40-31-24-18-22-29-37-45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h26,33,45H,5-25,27-32,34-44H2,1-4H3,(H,48,50)/b33-26-
InChIKeyPZEDZPRVYZDUCT-MKFPQRGTSA-N
XLogP13.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.26
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

2-(2-propylpentanoylamino)ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 162658603
Isostearyl dilinoleamidopropyl betainate chloride
CID 131635020
bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate
CID 58070111
[(Z)-11-methylheptadec-9-en-8-yl] 2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoate
CID 59650381
[2-[2-[3-(butylamino)propyl]heptanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 59966138
bis[(Z)-non-2-enyl] 9-[[2-[3-[(dimethylamino)methyl]cyclobutyl]acetyl]amino]heptadecanedioate
CID 68030805
bis[(Z)-non-2-enyl] 9-[[3-[(dimethylamino)methyl]cyclobutyl]methylcarbamoyloxymethyl]heptadecanedioate
CID 68030819
Bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate
CID 76686521
[(Z)-5-hexylundec-2-enyl] 8-[4-(dimethylamino)butanoyl-[8-[(Z)-5-hexylundec-2-enoxy]-8-oxooctyl]amino]octanoate
CID 89625188
[(Z)-4-hexyldec-2-enyl] 8-[4-(dimethylamino)butanoyl-[8-[(Z)-4-hexyldec-2-enoxy]-8-oxooctyl]amino]octanoate
CID 89625218
[(Z)-4-pentylnon-2-enyl] 8-[4-(dimethylamino)butanoyl-[8-oxo-8-[(Z)-4-pentylnon-2-enoxy]octyl]amino]octanoate
CID 89625230
[(Z)-5-pentyldec-2-enyl] 8-[4-(dimethylamino)butanoyl-[8-oxo-8-[(Z)-5-pentyldec-2-enoxy]octyl]amino]octanoate
CID 89625236

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate (CID 156818368) is [(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNC(=O)COC.
What is the InChIKey of [(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate?
The InChIKey is PZEDZPRVYZDUCT-MKFPQRGTSA-N. The full InChI is InChI=1S/C47H92N2O4/c1-5-8-11-14-17-26-33-43-53-47(51)38-30-23-19-25-32-41-49(42-34-39-48-46(50)44-52-4)40-31-24-18-22-29-37-45(35-27-20-15-12-9-6-2)36-28-21-16-13-10-7-3/h26,33,45H,5-25,27-32,34-44H2,1-4H3,(H,48,50)/b33-26-.
What are the key properties of [(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate?
[(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate has a molecular weight of 749.26 g/mol, XLogP of 13.31, 43 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 8-[3-[(2-methoxyacetyl)amino]propyl-(8-octylhexadecyl)amino]octanoate is sourced from PubChem (CID 156818368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).